(3S,5S,9R,10R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 6cdb1e3b-6d0a-4c03-9f99-a8caef7edf9a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5S,9R,10R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CCC(CCC(=C)C1CCC2C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CCC(=C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| InChI | InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h17-18,20-21,23-26,30H,4,7-16H2,1-3,5-6H3/t20-,21+,23-,24+,25+,26-,28-,29-/m1/s1 |
| InChI Key | IFYRIBWUCBXOPI-NWGMYNHESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of (3S,5S,9R,10R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/4912f440-84e3-11ee-ae2a-35ccabde9334.jpg "2D Structure of (3S,5S,9R,10R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.23% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.18% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.32% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.86% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.22% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.12% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.93% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.51% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.21% | 96.61% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.50% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.23% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.88% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.82% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.47% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.62% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.15% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.87% | 85.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.00% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Ileostylus micranthus |
| PubChem | 162913536 |
| LOTUS | LTS0098751 |
| wikiData | Q105112477 |